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Issues list

Allow periodicity > 1 in torsion term?
#1 opened Feb 17, 2020 by maxentile updated May 15, 2020
@maxentile @yuanqing-wang
2
Choice of regression target?
#2 opened Feb 17, 2020 by maxentile updated May 15, 2020
6
Ensure potential energy terms are defined consistently
#8 opened May 15, 2020 by maxentile updated May 18, 2020
7 tasks
@maxentile
2
Summaries to include in report.md generators
#3 opened Feb 18, 2020 by maxentile updated May 18, 2020
7 tasks
6
restructure good first issue 🧑‍🎓 Good for newcomers
#9 opened May 17, 2020 by yuanqing-wang updated May 18, 2020
@jchodera @maxentile
6
how to implement data object
#10 opened May 18, 2020 by yuanqing-wang updated May 18, 2020
@maxentile @yuanqing-wang
1
graph data structure: what to pass around
#11 opened May 22, 2020 by yuanqing-wang updated May 22, 2020
@maxentile
naming of subgraphs
#12 opened May 25, 2020 by yuanqing-wang updated May 25, 2020
@maxentile
object-oriented handling of heterograph without subclassing
#13 opened May 26, 2020 by yuanqing-wang updated May 26, 2020
@jchodera @maxentile
Signature for legacy toolkit atom typing and NN atom typing.
#14 opened May 26, 2020 by yuanqing-wang updated May 26, 2020
@jchodera @maxentile
how should we do batching across molecules and snapshots?
#52 opened Oct 22, 2020 by yuanqing-wang updated Oct 22, 2020
@jchodera @maxentile @yuanqing-wang
13
Incorrect Lennard-Jones functional form bug 🐛 Something isn't working
#56 opened Nov 1, 2020 by jchodera updated Nov 1, 2020
@maxentile
4
Key errors for n4_impropers with non-empty suffix when attempting to compute energy using reference forcefield
#59 opened Nov 1, 2020 by maxentile updated Nov 1, 2020
Discrepancies in proper torsion energies between espaloma.energy_in_graph and OpenMM when initialized from smirnoff forcefield
#60 opened Nov 1, 2020 by maxentile updated Nov 2, 2020
4
Use conda to install everything?
#66 opened Dec 18, 2020 by yuanqing-wang updated Dec 18, 2020
@yuanqing-wang
Espaloma trained on QCArchive-derived bond/angle parameters
#76 opened Jun 7, 2021 by bieniekmateusz updated Jul 26, 2021
3
How to run the example script provided in paper?
#87 opened Oct 11, 2021 by kexul updated Oct 11, 2021
Fix qcportal issue
#107 opened Feb 17, 2022 by jchodera updated Feb 17, 2022
1
[Question] How does espaloma compare to the equivariant forcefield networks?
#109 opened Feb 23, 2022 by tueboesen updated Feb 23, 2022
Missing Proper Torsion Terms
#114 opened Apr 20, 2022 by CoryKornowicz updated Apr 20, 2022
Does espaloma correctly work on CPUs without modification?
#115 opened Apr 20, 2022 by jchodera updated Apr 22, 2022
5
Can I install espaloma by conda?
#113 opened Apr 18, 2022 by OkKakao updated Apr 23, 2022
5
Improve test robustness to http errors
#116 opened Apr 25, 2022 by mikemhenry updated Apr 25, 2022
@mikemhenry
Trying to train on gen2 dataset
#110 opened Mar 9, 2022 by GhermanProteic updated Jun 20, 2022
5
[Question] Getting Free Energy results and plots
#123 opened Jul 14, 2022 by dinsausti updated Jul 15, 2022
1
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